[(1R,4S,5S,6S,8R,10R,11R,13S,17R,18S,19S,22S)-6-hydroxy-4,9,9,13,17-pentamethyl-22-propan-2-yl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricos-14-en-11-yl] acetate

Details

• Internal ID: bc66bae7-f4a8-4ddf-8797-20973d2d5892
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,4S,5S,6S,8R,10R,11R,13S,17R,18S,19S,22S)-6-hydroxy-4,9,9,13,17-pentamethyl-22-propan-2-yl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricos-14-en-11-yl] acetate
• SMILES (Canonical): CC(C)C1CC2C3C1(CCC4(C3(CC=C5C4C(CC6C5(CC(C(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C)C)O)C)C)CO2
• SMILES (Isomeric): CC(C)[C@@H]1C[C@H]2[C@@H]3[C@]1(CC[C@@]4([C@@]3(CC=C5[C@H]4[C@H](C[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC(=O)C)C)O)C)C)CO2
• InChI: InChI=1S/C38H60O10/c1-18(2)21-13-23-31-37(8)10-9-20-27(36(37,7)11-12-38(21,31)17-45-23)22(41)14-26-34(4,5)32(24(46-19(3)40)15-35(20,26)6)48-33-30(44)29(43)28(42)25(16-39)47-33/h9,18,21-33,39,41-44H,10-17H2,1-8H3/t21-,22-,23-,24+,25+,26-,27-,28+,29-,30+,31-,32-,33-,35+,36-,37+,38+/m0/s1
• InChI Key: NCVHJBCXBZFWRS-JSGSGEOFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₀O₁₀
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.41864811 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 3.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.04%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.10%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.73%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	91.67%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.89%	97.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	90.78%	97.28%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.72%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.29%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.05%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.65%	95.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.93%	82.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.66%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	85.07%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.49%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.24%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.17%	95.89%
CHEMBL5028	O14672	ADAM10	84.01%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.96%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.94%	97.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.34%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.82%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.56%	96.77%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.47%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.42%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.39%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.09%	98.75%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.40%	94.08%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 162893347
• LOTUS: LTS0097449
• wikiData: Q105177383